6-oxoundecan-5-yl 4-methylbenzenesulfonate

C18H28O4S — CID 11824010

IUPAC6-oxoundecan-5-yl 4-methylbenzenesulfonate
SMILESCCCCCC(=O)C(CCCC)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H28O4S/c1-4-6-8-9-17(19)18(10-7-5-2)22-23(20,21)16-13-11-15(3)12-14-16/h11-14,18H,4-10H2,1-3H3
InChIKeyZINMYOQYMHIUFV-UHFFFAOYSA-N
MW340.48 g/mol
LogP4.41
Rot. Bonds11

About 6-oxoundecan-5-yl 4-methylbenzenesulfonate

6-oxoundecan-5-yl 4-methylbenzenesulfonate (PubChem CID 11824010) has the molecular formula C18H28O4S and a molecular weight of 340.48 g/mol. Its IUPAC name is 6-oxoundecan-5-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name6-oxoundecan-5-yl 4-methylbenzenesulfonate
PubChem CID11824010
Molecular FormulaC18H28O4S
Molecular Weight340.48 g/mol
Exact Mass340.17
IUPAC Name6-oxoundecan-5-yl 4-methylbenzenesulfonate
SMILESCCCCCC(=O)C(CCCC)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H28O4S/c1-4-6-8-9-17(19)18(10-7-5-2)22-23(20,21)16-13-11-15(3)12-14-16/h11-14,18H,4-10H2,1-3H3
InChIKeyZINMYOQYMHIUFV-UHFFFAOYSA-N
XLogP4.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.48
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-oxoundecan-5-yl 4-methylbenzenesulfonate?
The IUPAC name of 6-oxoundecan-5-yl 4-methylbenzenesulfonate (CID 11824010) is 6-oxoundecan-5-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 6-oxoundecan-5-yl 4-methylbenzenesulfonate?
The canonical SMILES for 6-oxoundecan-5-yl 4-methylbenzenesulfonate is CCCCCC(=O)C(CCCC)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 6-oxoundecan-5-yl 4-methylbenzenesulfonate?
The InChIKey is ZINMYOQYMHIUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4S/c1-4-6-8-9-17(19)18(10-7-5-2)22-23(20,21)16-13-11-15(3)12-14-16/h11-14,18H,4-10H2,1-3H3.
What are the key properties of 6-oxoundecan-5-yl 4-methylbenzenesulfonate?
6-oxoundecan-5-yl 4-methylbenzenesulfonate has a molecular weight of 340.48 g/mol, XLogP of 4.41, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxoundecan-5-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 11824010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).